REMARK Name = BDB044106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.938 -0.616 0.436 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.050 -0.522 1.395 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.995 0.341 1.934 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -3.333 -0.920 1.072 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.600 -1.657 0.127 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.416 -0.404 2.042 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -5.718 -0.441 1.376 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -6.011 -1.364 1.076 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -6.140 0.629 0.614 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.532 1.698 0.585 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.449 0.386 -0.170 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -8.041 1.675 -0.500 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -7.470 2.309 -1.048 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.844 2.324 0.389 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -9.356 1.813 1.374 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.963 3.615 0.003 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.771 4.544 0.769 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.229 4.725 2.191 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.246 4.124 0.768 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.642 5.882 0.027 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.238 -0.506 -1.403 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.459 0.115 -2.544 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.087 -0.127 -2.685 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.373 0.435 -3.743 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.022 1.246 -4.672 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.385 1.498 -4.542 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.102 0.934 -3.484 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -4.406 -1.192 3.363 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -4.995 -2.560 3.267 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -6.220 -2.891 3.799 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -6.842 -2.275 4.305 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -6.453 -4.205 3.516 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -5.454 -4.737 2.849 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -4.540 -3.728 2.691 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.251 0.212 0.996 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 -0.278 1.496 1.396 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.480 2.026 1.712 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 0.945 -0.416 2.209 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 3.364 -0.549 2.050 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.150 -1.337 1.451 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.290 0.255 2.360 0.00 0.00 +0.216 C ATOM 42 O LIG 1 2.382 1.440 2.674 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 4.668 0.064 1.802 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 4.753 0.453 0.313 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.733 1.376 0.024 0.00 0.00 -0.310 N ATOM 46 H LIG 1 6.361 1.677 0.754 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 4.024 -0.059 -0.538 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 6.120 1.685 -1.334 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 7.382 0.936 -1.680 0.00 0.00 -0.030 A ATOM 50 C LIG 1 8.635 1.465 -1.333 0.00 0.00 +0.010 A ATOM 51 C LIG 1 9.815 0.745 -1.569 0.00 0.00 -0.026 A ATOM 52 C LIG 1 9.724 -0.508 -2.195 0.00 0.00 +0.005 A ATOM 53 C LIG 1 8.483 -1.041 -2.546 0.00 0.00 +0.001 A ATOM 54 C LIG 1 7.316 -0.326 -2.282 0.00 0.00 +0.005 A BRANCH 51 55 ATOM 55 C LIG 1 11.178 1.306 -1.215 0.00 0.00 +0.180 C BRANCH 55 56 ATOM 56 N LIG 1 11.124 2.354 -0.192 0.00 0.00 -0.248 NA ATOM 57 C LIG 1 12.232 2.872 0.185 0.00 0.00 +0.188 C BRANCH 57 58 ATOM 58 N LIG 1 12.215 3.861 1.105 0.00 0.00 -0.370 N ATOM 59 H LIG 1 11.272 3.985 1.460 0.00 0.00 +0.159 HD ATOM 60 H LIG 1 12.866 3.738 1.867 0.00 0.00 +0.159 HD ENDBRANCH 57 58 BRANCH 57 61 ATOM 61 N LIG 1 13.491 2.599 -0.209 0.00 0.00 -0.370 N ATOM 62 H LIG 1 14.274 3.034 0.252 0.00 0.00 +0.159 HD ATOM 63 H LIG 1 13.692 1.805 -0.800 0.00 0.00 +0.159 HD ENDBRANCH 57 61 ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 64 ATOM 64 C LIG 1 5.838 -0.835 2.240 0.00 0.00 +0.034 C BRANCH 64 66 ATOM 65 C LIG 1 5.140 -3.053 1.124 0.00 0.00 +0.007 C ATOM 66 C LIG 1 6.240 -2.010 1.319 0.00 0.00 -0.015 C ATOM 67 C LIG 1 7.487 -2.694 1.889 0.00 0.00 +0.007 C ENDBRANCH 64 66 ENDBRANCH 43 64 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 68 ATOM 68 C LIG 1 -0.580 -2.073 0.067 0.00 0.00 +0.028 C BRANCH 68 69 ATOM 69 C LIG 1 0.621 -2.230 -0.895 0.00 0.00 -0.009 C ATOM 70 C LIG 1 0.938 -3.722 -1.140 0.00 0.00 +0.003 C ATOM 71 C LIG 1 0.304 -4.244 -2.424 0.00 0.00 +0.000 C ATOM 72 C LIG 1 0.807 -3.489 -3.656 0.00 0.00 +0.000 C ATOM 73 C LIG 1 1.206 -2.044 -3.356 0.00 0.00 +0.000 C ATOM 74 C LIG 1 0.384 -1.465 -2.213 0.00 0.00 +0.003 C ENDBRANCH 68 69 ENDBRANCH 1 68 TORSDOF 27